GENERAL INFO

Title: 000277519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N5O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1268.18244694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8553 2.2587 0.3382 5.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9238 -158.5434 -146.5390 -11.2866 -7.8701 -3.9601

JOB |

Energies

Energy Value Units
SCF Done: -1268.18244339 Eh
Zero-point correction 0.334206 Eh
Thermal correction to Energy 0.359636 Eh
Thermal correction to Enthalpy 0.360581 Eh
Thermal correction to Gibbs Free Energy 0.275707 Eh
Sum of electronic and zero-point Energies -1267.848238 Eh
Sum of electronic and thermal Energies -1267.822807 Eh
Sum of electronic and thermal Enthalpies -1267.821863 Eh
Sum of electronic and thermal Free Energies -1267.906736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8130 2.3399 0.3877 5.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6337 -158.1485 -146.6281 -9.7595 -7.7165 -4.0297

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